Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 4, Issue 12, Pages 2122-2129Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct800295h
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Funding
- Flemish FWO [G.0629.06]
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The relationship between polarizability and structure is investigated in methane sulfonic acid (MSA) and in 36 hydrated MSA clusters. The polarizabilities are calculated at B3LYP and MP2 level and further partitioned into molecular contributions using classic and iterative Hirshfeld methods. The differences in the two approaches for partitioning of polarizabilities are thoroughly analyzed. The polarizabilities of the molecules are found to be influenced in a systematic way by the hydrogen bond network in the clusters, proton transfer between MSA and water molecules, and weak interactions between water molecules and the methyl group of MSA.
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